CID 5745750

(-)-17-(p-methylthio)phenethylmorphinan-3-ol

Structural Information

Molecular Formula
C25H31NOS
SMILES
CSC1=CC=C(C=C1)CCN2CC[C@]34CCCC[C@H]3[C@H]2CC5=C4C=C(C=C5)O
InChI
InChI=1S/C25H31NOS/c1-28-21-9-5-18(6-10-21)11-14-26-15-13-25-12-3-2-4-22(25)24(26)16-19-7-8-20(27)17-23(19)25/h5-10,17,22,24,27H,2-4,11-16H2,1H3/t22-,24+,25+/m0/s1
InChIKey
ZDGVLDKCQRCCKI-ICDZXHCJSA-N
Compound name
(1R,9R,10R)-17-[2-(4-methylsulfanylphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.21265 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.21993 194.5
[M+Na]+ 416.20187 208.5
[M+NH4]+ 411.24647 206.7
[M+K]+ 432.17581 194.1
[M-H]- 392.20537 201.1
[M+Na-2H]- 414.18732 201.6
[M]+ 393.21210 199.3
[M]- 393.21320 199.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.